(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride

C17H29Cl2N3O — CID 119875257

IUPAC(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
SMILESC[C@H](N)C(=O)N1CCC(CN(C)Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-14(18)17(21)20-10-8-16(9-11-20)13-19(2)12-15-6-4-3-5-7-15;;/h3-7,14,16H,8-13,18H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyDGRJOQHHBCZZLU-UTLKBRERSA-N
MW362.35 g/mol
LogP2.55
Rot. Bonds5

About (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride

(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119875257) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
PubChem CID119875257
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
SMILESC[C@H](N)C(=O)N1CCC(CN(C)Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-14(18)17(21)20-10-8-16(9-11-20)13-19(2)12-15-6-4-3-5-7-15;;/h3-7,14,16H,8-13,18H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyDGRJOQHHBCZZLU-UTLKBRERSA-N
XLogP2.55
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one
CID 119875253
2-amino-1-[4-[[benzyl(cyclopropyl)amino]methyl]piperidin-1-yl]propan-1-one
CID 77144164
(2R)-2-amino-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119276186
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
1-[(2R)-2-aminopropanoyl]-N-[2-[benzyl(methyl)amino]ethyl]piperidine-4-carboxamide
CID 119894122
4-[(2R)-2-aminopropanoyl]-N-benzyl-N-methylpiperazine-1-carboxamide;hydrochloride
CID 119296596
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 119947007
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]propan-1-one
CID 61148515
(5S)-5-[4-[[benzyl(methyl)amino]methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 95174347
(3-aminocyclohexyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875229
(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875254
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride (CID 119875257) is (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride is C[C@H](N)C(=O)N1CCC(CN(C)Cc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is DGRJOQHHBCZZLU-UTLKBRERSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-14(18)17(21)20-10-8-16(9-11-20)13-19(2)12-15-6-4-3-5-7-15;;/h3-7,14,16H,8-13,18H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119875257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).